methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C14H17NO3 — CID 2902946

IUPACmethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-3-10-4-6-12(7-5-10)15-9-11(8-13(15)16)14(17)18-2/h4-7,11H,3,8-9H2,1-2H3
InChIKeyBQCUCIJLORCUIS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.77
Rot. Bonds3

About methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2902946) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2902946
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2CC(C(=O)OC)CC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-3-10-4-6-12(7-5-10)15-9-11(8-13(15)16)14(17)18-2/h4-7,11H,3,8-9H2,1-2H3
InChIKeyBQCUCIJLORCUIS-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2902946) is methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2CC(C(=O)OC)CC2=O)cc1.
What is the InChIKey of methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BQCUCIJLORCUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-10-4-6-12(7-5-10)15-9-11(8-13(15)16)14(17)18-2/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2902946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).